5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H17Cl2N3O2S — CID 73444548

IUPAC5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCn1c(-c2ccc(C=C3SC(=O)NC3=O)cc2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H17Cl2N3O2S/c1-2-3-8-26-17-11-15(23)14(22)10-16(17)24-19(26)13-6-4-12(5-7-13)9-18-20(27)25-21(28)29-18/h4-7,9-11H,2-3,8H2,1H3,(H,25,27,28)
InChIKeyWCPNJWCGFGVJGR-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.13
Rot. Bonds5

About 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73444548) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73444548
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC Name5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCn1c(-c2ccc(C=C3SC(=O)NC3=O)cc2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H17Cl2N3O2S/c1-2-3-8-26-17-11-15(23)14(22)10-16(17)24-19(26)13-6-4-12(5-7-13)9-18-20(27)25-21(28)29-18/h4-7,9-11H,2-3,8H2,1H3,(H,25,27,28)
InChIKeyWCPNJWCGFGVJGR-UHFFFAOYSA-N
XLogP6.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73444548) is 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCn1c(-c2ccc(C=C3SC(=O)NC3=O)cc2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WCPNJWCGFGVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-2-3-8-26-17-11-15(23)14(22)10-16(17)24-19(26)13-6-4-12(5-7-13)9-18-20(27)25-21(28)29-18/h4-7,9-11H,2-3,8H2,1H3,(H,25,27,28).
What are the key properties of 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 446.36 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-butyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73444548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).